#------------------------------------------------------------------------------
#$Date: 2016-09-07 18:09:47 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4086604
loop_
_publ_author_name
'Robinson, Thomas P.'
'Johnson, Andrew L.'
'Raithby, Paul R.'
'Kociok-Kohn, Gabriele'
_publ_section_title
;
 N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2494
_journal_paper_doi               10.1021/acs.organomet.6b00386
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C26 H46 Cl2 Mo2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C40 H62 Cl2 Mo2 N4 O4'
_chemical_formula_weight         925.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                102.5570(10)
_cell_angle_beta                 106.2100(10)
_cell_angle_gamma                93.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8940(2)
_cell_length_b                   11.8630(2)
_cell_length_c                   12.7570(3)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     1391.76(5)
_computing_cell_refinement       "'HKL Scalepack (Otwinowski"
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf Nonius Kappa Diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8488
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_min         3.544
_diffrn_source                   ' fine focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.85
_platon_squeeze_details
;
Additional solvent that could not be modelled was
removed using PLATON SQUEEZE
;
_refine_diff_density_max         1.831
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+0.7224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7710
_reflns_number_total             8488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00386_si_002.cif
_cod_data_source_block           '[HL4][Mo2(OPiv)5]_(4)'
_cod_depositor_comments
'Adding full bibliography for 4086597--4086604.cif.'
_cod_database_code               4086604
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Others
Fixed Sof: C1S(0.65) C2S(0.65) H2S(0.65) C3S(0.65) H3S(0.65) C4S(0.65)
H4S(0.65) C5S(0.65) H5S(0.65) C6S(0.65) H6S(0.65) C7S(0.65) H7SA(0.65)
H7SB(0.65) H7SC(0.65) C11S(0.35) C12S(0.35) H12S(0.35) C13S(0.35) H13S(0.35)
C14S(0.35) H14S(0.35) C15S(0.35) H15S(0.35) C16S(0.35) H16S(0.35) C17S(0.35)
H17A(0.35) H17B(0.35) H17C(0.35)
3.a Ternary CH refined with riding coordinates:
C11(H11), C21(H21)
3.b Me refined with riding coordinates:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,
H23C)
3.c Aromatic/amide H refined with riding coordinates:
C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C12S(H12S), C13S(H13S),
C14S(H14S), C15S(H15S), C16S(H16S)
3.d Fitted hexagon refined as free rotating group:
C1S(C2S,C3S,C4S,C5S,C6S)
3.e Idealised Me refined as rotating group:
C32(H32A,H32B,H32C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7S(H7SA,H7SB,H7SC),
C17S(H17A,H17B,H17C)
;
_olex2_exptl_crystal_mounting_method 'Fomblin oil on a glass fibre'
_olex2_submission_original_sample_id k09alj29
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.61147(2) 0.00420(2) 0.52879(2) 0.02137(7) Uani 1 1 d . . . .
Cl1 Cl 0.72458(7) -0.07979(7) 0.68413(5) 0.04626(16) Uani 1 1 d . . . .
N1 N 0.6918(2) 0.07887(17) 0.31429(16) 0.0305(4) Uani 1 1 d . . . .
N2 N 0.8414(2) 0.15993(18) 0.47658(18) 0.0330(4) Uani 1 1 d . . . .
O1 O 0.62351(17) 0.16721(14) 0.64225(14) 0.0310(3) Uani 1 1 d . . . .
O2 O 0.61095(17) -0.15776(14) 0.41933(14) 0.0290(3) Uani 1 1 d . . . .
C31 C 0.5103(3) 0.21050(19) 0.6433(2) 0.0320(4) Uani 1 1 d . . . .
C32 C 0.5203(4) 0.3274(2) 0.7221(3) 0.0543(8) Uani 1 1 d . . . .
H32A H 0.5659 0.3232 0.7997 0.081 Uiso 1 1 calc GR . . .
H32B H 0.4248 0.3493 0.7152 0.081 Uiso 1 1 calc GR . . .
H32C H 0.5767 0.3859 0.7027 0.081 Uiso 1 1 calc GR . . .
C1 C 0.7133(2) 0.09131(18) 0.42611(18) 0.0266(4) Uani 1 1 d . . . .
C2 C 0.8054(3) 0.1389(2) 0.2949(2) 0.0412(6) Uani 1 1 d . . . .
C4 C 0.8184(5) 0.1427(4) 0.1811(3) 0.0653(10) Uani 1 1 d . . . .
H4A H 0.7632 0.2017 0.1532 0.098 Uiso 1 1 calc GR . . .
H4B H 0.7821 0.0664 0.1287 0.098 Uiso 1 1 calc GR . . .
H4C H 0.9183 0.1626 0.1873 0.098 Uiso 1 1 calc GR . . .
C3 C 0.8967(3) 0.1901(2) 0.3962(3) 0.0440(6) Uani 1 1 d . . . .
C5 C 1.0348(4) 0.2676(3) 0.4220(4) 0.0650(10) Uani 1 1 d . . . .
H5A H 1.0544 0.2710 0.3515 0.098 Uiso 1 1 calc GR . . .
H5B H 1.1121 0.2360 0.4689 0.098 Uiso 1 1 calc GR . . .
H5C H 1.0272 0.3462 0.4624 0.098 Uiso 1 1 calc GR . . .
C11 C 0.5659(3) 0.0069(2) 0.22751(19) 0.0339(5) Uani 1 1 d . . . .
H11 H 0.5005 -0.0169 0.2684 0.041 Uiso 1 1 calc R . . .
C12 C 0.4845(4) 0.0766(3) 0.1487(2) 0.0510(7) Uani 1 1 d . . . .
H12A H 0.4618 0.1472 0.1932 0.076 Uiso 1 1 calc R . . .
H12B H 0.3965 0.0291 0.0984 0.076 Uiso 1 1 calc R . . .
H12C H 0.5431 0.0984 0.1039 0.076 Uiso 1 1 calc R . . .
C13 C 0.6050(3) -0.1051(3) 0.1645(2) 0.0406(5) Uani 1 1 d . . . .
H13A H 0.6561 -0.1467 0.2187 0.061 Uiso 1 1 calc R . . .
H13B H 0.6657 -0.0859 0.1202 0.061 Uiso 1 1 calc R . . .
H13C H 0.5184 -0.1546 0.1141 0.061 Uiso 1 1 calc R . . .
C21 C 0.9108(3) 0.1904(3) 0.5996(2) 0.0433(6) Uani 1 1 d . . . .
H21 H 0.8439 0.1534 0.6321 0.052 Uiso 1 1 calc R . . .
C22 C 0.9238(5) 0.3213(3) 0.6500(4) 0.0742(12) Uani 1 1 d . . . .
H22A H 0.8312 0.3485 0.6251 0.111 Uiso 1 1 calc R . . .
H22B H 0.9930 0.3623 0.6248 0.111 Uiso 1 1 calc R . . .
H22C H 0.9554 0.3370 0.7323 0.111 Uiso 1 1 calc R . . .
C23 C 1.0480(3) 0.1367(4) 0.6333(3) 0.0713(11) Uani 1 1 d . . . .
H23A H 1.0302 0.0529 0.5985 0.107 Uiso 1 1 calc R . . .
H23B H 1.0816 0.1496 0.7154 0.107 Uiso 1 1 calc R . . .
H23C H 1.1202 0.1732 0.6077 0.107 Uiso 1 1 calc R . . .
C1S C 0.0993(4) 0.3098(4) 0.0961(3) 0.0394(14) Uani 0.65 1 d . P A 2
C2S C -0.0105(4) 0.3735(3) 0.0599(3) 0.0520(11) Uani 0.65 1 d G P A 2
H2S H -0.0093 0.4506 0.1015 0.062 Uiso 0.65 1 calc R P A 2
C3S C -0.1218(5) 0.3244(4) -0.0370(4) 0.0670(17) Uani 0.65 1 d G P A 2
H3S H -0.1968 0.3679 -0.0617 0.080 Uiso 0.65 1 calc R P A 2
C4S C -0.1235(6) 0.2115(5) -0.0978(4) 0.059(3) Uani 0.65 1 d G P A 2
H4S H -0.1996 0.1779 -0.1640 0.071 Uiso 0.65 1 calc R P A 2
C5S C -0.0137(6) 0.1479(3) -0.0616(5) 0.063(2) Uani 0.65 1 d G P A 2
H5S H -0.0148 0.0707 -0.1032 0.075 Uiso 0.65 1 calc R P A 2
C6S C 0.0977(4) 0.1970(4) 0.0353(4) 0.0517(11) Uani 0.65 1 d G P A 2
H6S H 0.1727 0.1535 0.0600 0.062 Uiso 0.65 1 calc R P A 2
C7S C 0.2201(5) 0.3642(5) 0.2018(4) 0.0536(11) Uani 0.65 1 d . P A 2
H7SA H 0.2804 0.4234 0.1868 0.080 Uiso 0.65 1 calc GR P A 2
H7SB H 0.2765 0.3038 0.2251 0.080 Uiso 0.65 1 calc GR P A 2
H7SC H 0.1814 0.4004 0.2620 0.080 Uiso 0.65 1 calc GR P A 2
C11S C 0.0526(13) 0.3220(9) 0.0778(9) 0.040(2) Uani 0.35 1 d . P B -1
C12S C 0.1306(8) 0.2288(8) 0.0931(8) 0.0377(15) Uani 0.35 1 d . P B -1
H12S H 0.2126 0.2400 0.1563 0.045 Uiso 0.35 1 calc R P B -1
C13S C 0.0901(9) 0.1206(8) 0.0174(7) 0.0426(16) Uani 0.35 1 d . P B -1
H13S H 0.1448 0.0588 0.0293 0.051 Uiso 0.35 1 calc R P B -1
C14S C -0.0302(13) 0.1016(10) -0.0761(10) 0.046(2) Uani 0.35 1 d . P B -1
H14S H -0.0579 0.0276 -0.1282 0.056 Uiso 0.35 1 calc R P B -1
C15S C -0.1044(19) 0.1888(16) -0.0906(14) 0.053(3) Uani 0.35 1 d . P B -1
H15S H -0.1860 0.1761 -0.1544 0.063 Uiso 0.35 1 calc R P B -1
C16S C -0.0688(11) 0.2974(8) -0.0172(8) 0.047(2) Uani 0.35 1 d . P B -1
H16S H -0.1271 0.3566 -0.0308 0.056 Uiso 0.35 1 calc R P B -1
C17S C 0.0915(16) 0.4357(9) 0.1621(10) 0.073(3) Uani 0.35 1 d . P B -1
H17A H 0.0747 0.4988 0.1235 0.109 Uiso 0.35 1 calc GR P B -1
H17B H 0.1921 0.4442 0.2051 0.109 Uiso 0.35 1 calc GR P B -1
H17C H 0.0335 0.4392 0.2134 0.109 Uiso 0.35 1 calc GR P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mo1 Mo1 Cl1 120.62(2) 2_656 .
Mo1 Mo1 O1 90.09(5) 2_656 .
Mo1 Mo1 O2 92.87(5) 2_656 .
Mo1 Mo1 C1 110.91(6) 2_656 .
O1 Mo1 Cl1 90.94(5) . .
O1 Mo1 C1 90.47(7) . .
O2 Mo1 Cl1 87.40(5) . .
O2 Mo1 O1 177.04(6) . .
O2 Mo1 C1 88.65(7) . .
C1 Mo1 Cl1 128.45(6) . .
C1 N1 C2 110.7(2) . .
C1 N1 C11 122.69(18) . .
C2 N1 C11 126.5(2) . .
C1 N2 C3 110.5(2) . .
C1 N2 C21 123.14(19) . .
C3 N2 C21 126.3(2) . .
C31 O1 Mo1 118.76(14) . .
C31 O2 Mo1 116.27(14) 2_656 .
O1 C31 O2 122.0(2) . 2_656
O1 C31 C32 118.3(2) . .
O2 C31 C32 119.7(2) 2_656 .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N1 C1 Mo1 134.55(15) . .
N1 C1 N2 104.66(18) . .
N2 C1 Mo1 119.68(16) . .
N1 C2 C4 125.3(3) . .
C3 C2 N1 106.7(2) . .
C3 C2 C4 128.0(3) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C3 C5 124.9(3) . .
C2 C3 N2 107.3(2) . .
C2 C3 C5 127.8(3) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C11 H11 106.7 . .
N1 C11 C12 111.9(2) . .
N1 C11 C13 111.6(2) . .
C12 C11 H11 106.7 . .
C12 C11 C13 112.8(2) . .
C13 C11 H11 106.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C21 H21 105.6 . .
N2 C21 C22 111.6(3) . .
N2 C21 C23 113.0(3) . .
C22 C21 H21 105.6 . .
C23 C21 H21 105.6 . .
C23 C21 C22 114.7(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 119.6(4) . .
C6S C1S C7S 120.4(4) . .
C1S C2S H2S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C2S C3S H3S 120.0 . .
C2S C3S C4S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C4S C5S H5S 120.0 . .
C4S C5S C6S 120.0 . .
C6S C5S H5S 120.0 . .
C1S C6S H6S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C7S H7SA 109.5 . .
C1S C7S H7SB 109.5 . .
C1S C7S H7SC 109.5 . .
H7SA C7S H7SB 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
C12S C11S C16S 115.7(9) . .
C12S C11S C17S 121.0(11) . .
C16S C11S C17S 123.1(10) . .
C11S C12S H12S 119.4 . .
C13S C12S C11S 121.2(9) . .
C13S C12S H12S 119.4 . .
C12S C13S H13S 119.7 . .
C12S C13S C14S 120.6(8) . .
C14S C13S H13S 119.7 . .
C13S C14S H14S 120.8 . .
C15S C14S C13S 118.5(10) . .
C15S C14S H14S 120.8 . .
C14S C15S H15S 118.5 . .
C14S C15S C16S 122.9(13) . .
C16S C15S H15S 118.5 . .
C11S C16S H16S 119.4 . .
C15S C16S C11S 121.1(11) . .
C15S C16S H16S 119.4 . .
C11S C17S H17A 109.5 . .
C11S C17S H17B 109.5 . .
C11S C17S H17C 109.5 . .
H17A C17S H17B 109.5 . .
H17A C17S H17C 109.5 . .
H17B C17S H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.1100(3) 2_656
Mo1 Cl1 2.4343(6) .
Mo1 O1 2.1232(16) .
Mo1 O2 2.1141(16) .
Mo1 C1 2.236(2) .
N1 C1 1.356(3) .
N1 C2 1.402(3) .
N1 C11 1.483(3) .
N2 C1 1.370(3) .
N2 C3 1.389(3) .
N2 C21 1.479(3) .
O1 C31 1.262(3) .
O2 C31 1.275(3) 2_656
C31 O2 1.275(3) 2_656
C31 C32 1.506(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C2 C4 1.503(4) .
C2 C3 1.340(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C3 C5 1.512(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C11 H11 1.0000 .
C11 C12 1.527(4) .
C11 C13 1.528(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C21 H21 1.0000 .
C21 C22 1.529(5) .
C21 C23 1.526(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.514(5) .
C2S H2S 0.9500 .
C2S C3S 1.3900 .
C3S H3S 0.9500 .
C3S C4S 1.3900 .
C4S H4S 0.9500 .
C4S C5S 1.3900 .
C5S H5S 0.9500 .
C5S C6S 1.3900 .
C6S H6S 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C11S C12S 1.404(13) .
C11S C16S 1.410(15) .
C11S C17S 1.483(14) .
C12S H12S 0.9500 .
C12S C13S 1.387(12) .
C13S H13S 0.9500 .
C13S C14S 1.396(14) .
C14S H14S 0.9500 .
C14S C15S 1.32(2) .
C15S H15S 0.9500 .
C15S C16S 1.377(19) .
C16S H16S 0.9500 .
C17S H17A 0.9800 .
C17S H17B 0.9800 .
C17S H17C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Mo1 O1 C31 O2 2.0(3) 2_656
Mo1 O1 C31 C32 -178.59(19) .
N1 C2 C3 N2 1.2(3) .
N1 C2 C3 C5 -178.4(3) .
C1 N1 C2 C4 179.1(3) .
C1 N1 C2 C3 -0.9(3) .
C1 N1 C11 C12 124.4(2) .
C1 N1 C11 C13 -108.1(2) .
C1 N2 C3 C2 -1.2(3) .
C1 N2 C3 C5 178.4(3) .
C1 N2 C21 C22 -116.0(3) .
C1 N2 C21 C23 113.1(3) .
C2 N1 C1 Mo1 -167.29(18) .
C2 N1 C1 N2 0.1(3) .
C2 N1 C11 C12 -58.0(3) .
C2 N1 C11 C13 69.5(3) .
C4 C2 C3 N2 -178.7(3) .
C4 C2 C3 C5 1.7(6) .
C3 N2 C1 Mo1 170.36(17) .
C3 N2 C1 N1 0.7(3) .
C3 N2 C21 C22 67.4(4) .
C3 N2 C21 C23 -63.5(4) .
C11 N1 C1 Mo1 10.7(3) .
C11 N1 C1 N2 178.1(2) .
C11 N1 C2 C4 1.2(4) .
C11 N1 C2 C3 -178.7(2) .
C21 N2 C1 Mo1 -6.7(3) .
C21 N2 C1 N1 -176.4(2) .
C21 N2 C3 C2 175.7(3) .
C21 N2 C3 C5 -4.7(5) .
C1S C2S C3S C4S 0.0 .
C2S C1S C6S C5S 0.0 .
C2S C3S C4S C5S 0.0 .
C3S C4S C5S C6S 0.0 .
C4S C5S C6S C1S 0.0 .
C6S C1S C2S C3S 0.0 .
C7S C1S C2S C3S -179.9(5) .
C7S C1S C6S C5S 179.9(5) .
C11S C12S C13S C14S -0.2(15) .
C12S C11S C16S C15S -1.5(16) .
C12S C13S C14S C15S -0.2(16) .
C13S C14S C15S C16S 0(2) .
C14S C15S C16S C11S 1(2) .
C16S C11S C12S C13S 1.0(15) .
C17S C11S C12S C13S 176.6(10) .
C17S C11S C16S C15S -177.0(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.734 362 54 ' '
